[2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone

C15H20ClNO2 — CID 116639245

IUPAC[2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCCCC2CCl)cc1O
InChIInChI=1S/C15H20ClNO2/c1-11-6-7-12(9-14(11)18)15(19)17-8-4-2-3-5-13(17)10-16/h6-7,9,13,18H,2-5,8,10H2,1H3
InChIKeyCHGKYEBPJFRJKL-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.32
Rot. Bonds2

About [2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone

[2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone (PubChem CID 116639245) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is [2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
PubChem CID116639245
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name[2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCCCCC2CCl)cc1O
InChIInChI=1S/C15H20ClNO2/c1-11-6-7-12(9-14(11)18)15(19)17-8-4-2-3-5-13(17)10-16/h6-7,9,13,18H,2-5,8,10H2,1H3
InChIKeyCHGKYEBPJFRJKL-UHFFFAOYSA-N
XLogP3.32
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-bromo-4-methylphenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639169
[2-(chloromethyl)azepan-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 116639063
[2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639277
(3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 107956864
[4-(chloromethyl)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63397948
[2-(chloromethyl)azepan-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 116639152
[2-(bromomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 80659471
(3,4-dihydroxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 103956460
[2-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 63394926
[2-(chloromethyl)piperidin-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 82830458
1-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propan-2-one
CID 79549380
[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 63394765

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone?
The IUPAC name of [2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone (CID 116639245) is [2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone?
The canonical SMILES for [2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCCCCC2CCl)cc1O.
What is the InChIKey of [2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone?
The InChIKey is CHGKYEBPJFRJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-11-6-7-12(9-14(11)18)15(19)17-8-4-2-3-5-13(17)10-16/h6-7,9,13,18H,2-5,8,10H2,1H3.
What are the key properties of [2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone?
[2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone has a molecular weight of 281.78 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)azepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone is sourced from PubChem (CID 116639245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).